[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid

C11H10BNO3S3 — CID 166640374

IUPAC[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(B(O)O)s2)SC1=S
InChIInChI=1S/C11H10BNO3S3/c1-2-5-13-10(14)8(19-11(13)17)6-7-3-4-9(18-7)12(15)16/h2-4,6,15-16H,1,5H2/b8-6-
InChIKeyGMGOGGXHSYGCAK-VURMDHGXSA-N
MW311.22 g/mol
LogP0.82
Rot. Bonds4

About [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid

[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid (PubChem CID 166640374) has the molecular formula C11H10BNO3S3 and a molecular weight of 311.22 g/mol. Its IUPAC name is [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid
PubChem CID166640374
Molecular FormulaC11H10BNO3S3
Molecular Weight311.22 g/mol
Exact Mass310.99
IUPAC Name[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(B(O)O)s2)SC1=S
InChIInChI=1S/C11H10BNO3S3/c1-2-5-13-10(14)8(19-11(13)17)6-7-3-4-9(18-7)12(15)16/h2-4,6,15-16H,1,5H2/b8-6-
InChIKeyGMGOGGXHSYGCAK-VURMDHGXSA-N
XLogP0.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(5-phenylthiophen-2-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9252281
(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7032791
3-prop-2-enyl-5-prop-2-enylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57127546
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
(5Z)-5-[[2-hydroxy-5-[[4-hydroxy-3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methyl]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132520886
3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 1325776
(5Z)-3-prop-2-enyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2293566
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703
5-[[4-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91368016
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6514806

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid?
The IUPAC name of [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid (CID 166640374) is [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid?
The canonical SMILES for [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid is C=CCN1C(=O)/C(=C/c2ccc(B(O)O)s2)SC1=S.
What is the InChIKey of [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid?
The InChIKey is GMGOGGXHSYGCAK-VURMDHGXSA-N. The full InChI is InChI=1S/C11H10BNO3S3/c1-2-5-13-10(14)8(19-11(13)17)6-7-3-4-9(18-7)12(15)16/h2-4,6,15-16H,1,5H2/b8-6-.
What are the key properties of [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid?
[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid has a molecular weight of 311.22 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]boronic acid is sourced from PubChem (CID 166640374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).